(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol

C40H84O6S4Si2 — CID 139087137

IUPAC(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
SMILESCC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C.CC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C
InChIInChI=1S/2C20H42O3S2Si/c2*1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h2*13-22H,9-12H2,1-8H3/t2*16-,17-,18+,19-/m11/s1
InChIKeyFUXFKZLOSWXGCK-DCJHRCFOSA-N
MW845.55 g/mol
LogP10.74
Rot. Bonds20

About (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol

(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol (PubChem CID 139087137) has the molecular formula C40H84O6S4Si2 and a molecular weight of 845.55 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
PubChem CID139087137
Molecular FormulaC40H84O6S4Si2
Molecular Weight845.55 g/mol
Exact Mass844.47
IUPAC Name(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
SMILESCC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C.CC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C
InChIInChI=1S/2C20H42O3S2Si/c2*1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h2*13-22H,9-12H2,1-8H3/t2*16-,17-,18+,19-/m11/s1
InChIKeyFUXFKZLOSWXGCK-DCJHRCFOSA-N
XLogP10.74
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.55
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol (CID 139087137) is (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol is CC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C.CC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The InChIKey is FUXFKZLOSWXGCK-DCJHRCFOSA-N. The full InChI is InChI=1S/2C20H42O3S2Si/c2*1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h2*13-22H,9-12H2,1-8H3/t2*16-,17-,18+,19-/m11/s1.
What are the key properties of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol has a molecular weight of 845.55 g/mol, XLogP of 10.74, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol is sourced from PubChem (CID 139087137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).